Information card for entry 4113460

Structure parameters

• Formula: C8 H19 Br2 N3 O Zn
• Calculated formula: C8 H19 Br2 N3 O Zn
• SMILES: [Zn]123(Br)[OH]CC[N]41CC[NH]2CC[NH]3CC4.[Br-]
• Title of publication: Physical and Kinetic Analysis of the Cooperative Role of Metal Ions in Catalysis of Phosphodiester Cleavage by a Dinuclear Zn(II) Complex
• Authors of publication: Olga Iranzo; Andrey Y. Kovalevsky; Janet R. Morrow; John P. Richard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1988 - 1993
• a: 7.3895 ± 0.0004 Å
• b: 8.0891 ± 0.0004 Å
• c: 20.9195 ± 0.0009 Å
• α: 90 ± 0.002°
• β: 90 ± 0.002°
• γ: 90 ± 0.001°
• Cell volume: 1250.45 ± 0.11 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No